methyl 4-[5-methyl-4-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)-1,3-oxazol-2-yl]benzoate

• ChemBase编号: 395737
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN(C(c1nocc1)C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN(C(c1nocc1)C)C
• InChI: InChI=1S/C19H21N3O4/c1-12(16-9-10-25-21-16)22(3)11-17-13(2)26-18(20-17)14-5-7-15(8-6-14)19(23)24-4/h5-10,12H,11H2,1-4H3
• InChIKey: VDVWNNULNVUPEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[5-methyl-4-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)-1,3-oxazol-2-yl]benzoate
• IUPAC传统名: methyl 4-[5-methyl-4-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)-1,3-oxazol-2-yl]benzoate
• 别名: methyl 4-(4-{[[1-(3-isoxazolyl)ethyl](methyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3827333
• LogD (pH = 7.4): 2.8925085
• Log P: 2.905069
• 摩尔折射率: 107.0908 cm^3
• 极化性: 37.24793 Å^3
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.03
• LOG S: -2.69
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 6